(E)-4,4,4-trifluorobut-2-enal

C4H3F3O — CID 11400760

IUPAC(E)-4,4,4-trifluorobut-2-enal
SMILESO=C/C=C/C(F)(F)F
InChIInChI=1S/C4H3F3O/c5-4(6,7)2-1-3-8/h1-3H/b2-1+
InChIKeyDSMJPTHORDDCAG-OWOJBTEDSA-N
MW124.06 g/mol
LogP1.30
Rot. Bonds1

About (E)-4,4,4-trifluorobut-2-enal

(E)-4,4,4-trifluorobut-2-enal (PubChem CID 11400760) has the molecular formula C4H3F3O and a molecular weight of 124.06 g/mol. Its IUPAC name is (E)-4,4,4-trifluorobut-2-enal.

Molecular Properties

Compound Name(E)-4,4,4-trifluorobut-2-enal
PubChem CID11400760
Molecular FormulaC4H3F3O
Molecular Weight124.06 g/mol
Exact Mass124.01
IUPAC Name(E)-4,4,4-trifluorobut-2-enal
SMILESO=C/C=C/C(F)(F)F
InChIInChI=1S/C4H3F3O/c5-4(6,7)2-1-3-8/h1-3H/b2-1+
InChIKeyDSMJPTHORDDCAG-OWOJBTEDSA-N
XLogP1.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.06
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2:2 Fluorotelomer unsaturated aldehyde
CID 162396671
(Z)-2:2 Fluorotelomer unsaturated aldehyde
CID 162396672
4,4,4-Trifluoro-but-2-enal
CID 53755079
CID 91562895
CID 91562895
4,4,5,5,5-Pentafluoropent-2-en-1-one
CID 129878550
4-Trifluoro-2-buten-1-one
CID 129879402
(Z)-2,4,4,4-tetrafluoro-2-butenal
CID 17767365
4-Fluorobut-2-enal
CID 22119401
CID 53687140
CID 53687140
2,4,4,4-Tetrafluorobut-2-enal
CID 54441098
(E)-2,4,4,4-tetrafluorobut-2-enal
CID 88471851
4,4-Difluorobut-2-enal
CID 89405889

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trifluorobut-2-enal?
The IUPAC name of (E)-4,4,4-trifluorobut-2-enal (CID 11400760) is (E)-4,4,4-trifluorobut-2-enal.
What is the SMILES notation for (E)-4,4,4-trifluorobut-2-enal?
The canonical SMILES for (E)-4,4,4-trifluorobut-2-enal is O=C/C=C/C(F)(F)F.
What is the InChIKey of (E)-4,4,4-trifluorobut-2-enal?
The InChIKey is DSMJPTHORDDCAG-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H3F3O/c5-4(6,7)2-1-3-8/h1-3H/b2-1+.
What are the key properties of (E)-4,4,4-trifluorobut-2-enal?
(E)-4,4,4-trifluorobut-2-enal has a molecular weight of 124.06 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trifluorobut-2-enal is sourced from PubChem (CID 11400760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).